Program PWSCF v.5.4.0 starts on 10Feb2017 at 23: 2:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 45 12 2725 1199 181 Max 78 46 13 2730 1225 187 Sum 2803 1639 463 98213 43599 6615 bravais-lattice index = 14 lattice parameter (alat) = 11.2165 a.u. unit-cell volume = 997.8355 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.216516 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 98213 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 43599 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 308, 116) NL pseudopotentials 0.74 Mb ( 154, 316) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2726) G-vector shells 0.00 Mb ( 622) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.18 Mb ( 308, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.12 Mb ( 316, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 95.99678, renormalised to 96.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.6 secs total energy = -614.96653239 Ry Harris-Foulkes estimate = -626.21716518 Ry estimated scf accuracy < 13.22134090 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 27.5 secs total energy = -613.41266932 Ry Harris-Foulkes estimate = -658.36945764 Ry estimated scf accuracy < 172.31615704 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 42.0 secs total energy = -625.67373045 Ry Harris-Foulkes estimate = -631.28302716 Ry estimated scf accuracy < 35.23333860 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 49.0 secs total energy = -625.75505586 Ry Harris-Foulkes estimate = -627.32830340 Ry estimated scf accuracy < 19.47446285 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 total cpu time spent up to now is 56.1 secs total energy = -624.45959368 Ry Harris-Foulkes estimate = -626.38110287 Ry estimated scf accuracy < 13.40454546 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 63.3 secs total energy = -624.56422380 Ry Harris-Foulkes estimate = -626.06761500 Ry estimated scf accuracy < 18.22218147 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 70.2 secs total energy = -625.94343212 Ry Harris-Foulkes estimate = -625.67701478 Ry estimated scf accuracy < 7.25289767 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 77.9 secs total energy = -625.71078722 Ry Harris-Foulkes estimate = -626.35223791 Ry estimated scf accuracy < 14.75049839 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 84.8 secs total energy = -625.20639265 Ry Harris-Foulkes estimate = -625.82030664 Ry estimated scf accuracy < 8.32821158 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 91.4 secs total energy = -625.56964628 Ry Harris-Foulkes estimate = -625.73569749 Ry estimated scf accuracy < 5.75667842 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 1.0 total cpu time spent up to now is 98.3 secs total energy = -625.65889891 Ry Harris-Foulkes estimate = -625.64045465 Ry estimated scf accuracy < 0.66840706 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 1.1 total cpu time spent up to now is 105.2 secs total energy = -625.68512179 Ry Harris-Foulkes estimate = -625.67637305 Ry estimated scf accuracy < 1.85210694 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 112.1 secs total energy = -625.65545658 Ry Harris-Foulkes estimate = -625.69639361 Ry estimated scf accuracy < 2.31746817 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 119.3 secs total energy = -625.65105632 Ry Harris-Foulkes estimate = -625.67192185 Ry estimated scf accuracy < 0.83875923 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 5.3 total cpu time spent up to now is 128.4 secs total energy = -625.65723850 Ry Harris-Foulkes estimate = -625.67750906 Ry estimated scf accuracy < 0.30886352 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 4.9 total cpu time spent up to now is 137.2 secs total energy = -625.66535505 Ry Harris-Foulkes estimate = -625.67152220 Ry estimated scf accuracy < 0.24017781 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 2.1 total cpu time spent up to now is 144.8 secs total energy = -625.66259993 Ry Harris-Foulkes estimate = -625.66949431 Ry estimated scf accuracy < 0.06083392 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-05, avg # of iterations = 9.4 total cpu time spent up to now is 156.4 secs total energy = -625.66211318 Ry Harris-Foulkes estimate = -625.66726128 Ry estimated scf accuracy < 0.01918076 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 6.1 total cpu time spent up to now is 167.5 secs total energy = -625.66466814 Ry Harris-Foulkes estimate = -625.66657026 Ry estimated scf accuracy < 0.02256358 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 1.1 total cpu time spent up to now is 174.3 secs total energy = -625.66542193 Ry Harris-Foulkes estimate = -625.66555512 Ry estimated scf accuracy < 0.00056817 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-07, avg # of iterations = 4.9 total cpu time spent up to now is 188.2 secs total energy = -625.66574243 Ry Harris-Foulkes estimate = -625.66587402 Ry estimated scf accuracy < 0.00115341 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-07, avg # of iterations = 1.0 total cpu time spent up to now is 195.1 secs total energy = -625.66575573 Ry Harris-Foulkes estimate = -625.66579385 Ry estimated scf accuracy < 0.00026774 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-07, avg # of iterations = 3.3 total cpu time spent up to now is 203.5 secs total energy = -625.66578033 Ry Harris-Foulkes estimate = -625.66579162 Ry estimated scf accuracy < 0.00018414 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 1.1 total cpu time spent up to now is 210.4 secs total energy = -625.66578644 Ry Harris-Foulkes estimate = -625.66578996 Ry estimated scf accuracy < 0.00002941 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-08, avg # of iterations = 3.6 total cpu time spent up to now is 219.0 secs total energy = -625.66578996 Ry Harris-Foulkes estimate = -625.66579107 Ry estimated scf accuracy < 0.00000559 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-09, avg # of iterations = 4.3 total cpu time spent up to now is 228.6 secs total energy = -625.66579057 Ry Harris-Foulkes estimate = -625.66579182 Ry estimated scf accuracy < 0.00001299 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-09, avg # of iterations = 1.3 total cpu time spent up to now is 235.5 secs total energy = -625.66579099 Ry Harris-Foulkes estimate = -625.66579114 Ry estimated scf accuracy < 0.00000113 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 4.4 total cpu time spent up to now is 244.6 secs total energy = -625.66579112 Ry Harris-Foulkes estimate = -625.66579139 Ry estimated scf accuracy < 0.00000289 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 251.7 secs total energy = -625.66579121 Ry Harris-Foulkes estimate = -625.66579126 Ry estimated scf accuracy < 0.00000045 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 259.7 secs total energy = -625.66579122 Ry Harris-Foulkes estimate = -625.66579127 Ry estimated scf accuracy < 0.00000058 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 1.2 total cpu time spent up to now is 266.7 secs total energy = -625.66579125 Ry Harris-Foulkes estimate = -625.66579125 Ry estimated scf accuracy < 0.00000001 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 5.1 total cpu time spent up to now is 281.9 secs total energy = -625.66579126 Ry Harris-Foulkes estimate = -625.66579127 Ry estimated scf accuracy < 0.00000004 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 288.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5521 PWs) bands (ev): -11.8834 -11.8834 -10.9137 -10.9137 -10.8935 -10.8935 -10.8934 -10.8934 -10.8096 -10.8096 -10.6445 -10.6445 -10.6389 -10.6389 -10.6389 -10.6389 0.5040 0.5040 0.5040 0.5040 0.7593 0.7593 1.2956 1.2956 1.3048 1.3048 1.3048 1.3048 2.0631 2.0631 2.0631 2.0631 2.0682 2.0682 2.4923 2.4923 2.5351 2.5351 2.5351 2.5351 2.8762 2.8762 2.8762 2.8762 2.8833 2.8833 3.6182 3.6182 3.6226 3.6226 3.6226 3.6226 4.6221 4.6221 4.6440 4.6440 4.6440 4.6440 4.6626 4.6626 4.6870 4.6870 4.6870 4.6870 5.9326 5.9326 5.9326 5.9326 5.9350 5.9350 6.2497 6.2497 6.2497 6.2497 6.8355 6.8355 7.4451 7.4451 7.4451 7.4451 7.5667 7.5667 7.5667 7.5667 7.5908 7.5908 7.6296 7.6296 7.6296 7.6296 7.6649 7.6649 8.0280 8.0280 8.0280 8.0280 8.3003 8.3003 8.3003 8.3003 8.3095 8.3095 9.4124 9.4124 9.4227 9.4227 9.4227 9.4227 9.5885 9.5885 9.5885 9.5885 9.6130 9.6130 9.8276 9.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8096 0.8096 0.8096 0.8096 0.6839 0.6839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 5423 PWs) bands (ev): -11.8033 -11.8033 -10.9597 -10.9597 -10.9082 -10.9082 -10.8958 -10.8958 -10.8265 -10.8265 -10.6694 -10.6694 -10.6413 -10.6413 -10.6380 -10.6379 0.4964 0.4964 0.4973 0.4974 0.8526 0.8526 1.3497 1.3497 1.3521 1.3523 1.4275 1.4275 1.9982 1.9982 2.0894 2.0935 2.0935 2.0956 2.6022 2.6022 2.6493 2.6554 2.6554 2.6603 2.8602 2.8641 2.8653 2.8653 2.9361 2.9361 3.5557 3.5557 3.6147 3.6163 3.6163 3.6192 4.3192 4.3192 4.3241 4.3394 4.3687 4.3687 4.6692 4.6692 4.6822 4.6956 4.7393 4.7393 5.7113 5.7113 5.8946 5.9026 5.9026 5.9061 6.4002 6.4002 6.4011 6.4048 6.9399 6.9399 7.3297 7.3323 7.3323 7.3448 7.5383 7.5599 7.5599 7.5800 7.5929 7.5929 7.6159 7.6159 7.6726 7.6920 7.6920 7.6959 8.1108 8.1178 8.1275 8.1275 8.3294 8.3397 8.3397 8.3421 8.4057 8.4057 9.2318 9.2318 9.3006 9.3045 9.3045 9.3295 9.5044 9.5176 9.5181 9.5181 9.5528 9.5528 9.8496 9.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3336 0.1900 0.1900 0.1643 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 5429 PWs) bands (ev): -11.6148 -11.6148 -11.1433 -11.1433 -10.9139 -10.9139 -10.8997 -10.8997 -10.8397 -10.8397 -10.6972 -10.6972 -10.6396 -10.6396 -10.6364 -10.6364 0.4883 0.4883 0.4903 0.4904 0.9427 0.9427 1.3864 1.3871 1.3898 1.3898 1.6825 1.6825 2.1803 2.1803 2.2655 2.2655 2.2663 2.2694 2.5522 2.5522 2.7694 2.7728 2.7772 2.7772 2.9370 2.9370 2.9392 2.9416 3.1472 3.1472 3.4671 3.4671 3.5168 3.5192 3.5192 3.5196 3.6845 3.6845 3.8709 3.8709 3.8779 3.8852 4.6419 4.6419 4.6595 4.6640 4.8818 4.8818 5.4312 5.4312 5.8604 5.8666 5.8666 5.8673 6.5955 6.5955 6.5988 6.6026 7.0410 7.0410 7.1589 7.1589 7.1611 7.1706 7.5421 7.5549 7.5549 7.5565 7.5827 7.5827 7.6307 7.6307 7.7909 7.7988 7.8079 7.8079 8.1965 8.2110 8.2239 8.2239 8.4231 8.4428 8.4440 8.4440 8.5880 8.5880 8.9470 8.9470 9.0914 9.0914 9.1007 9.1192 9.3890 9.3993 9.4007 9.4007 9.4676 9.4676 9.9076 9.9160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.9991 0.9991 0.0005 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 5423 PWs) bands (ev): -11.8033 -11.8033 -10.9597 -10.9597 -10.9082 -10.9082 -10.8959 -10.8958 -10.8265 -10.8265 -10.6694 -10.6694 -10.6413 -10.6413 -10.6379 -10.6379 0.4964 0.4964 0.4973 0.4974 0.8526 0.8526 1.3497 1.3497 1.3521 1.3523 1.4275 1.4275 1.9982 1.9982 2.0894 2.0935 2.0935 2.0956 2.6022 2.6022 2.6493 2.6554 2.6554 2.6603 2.8602 2.8641 2.8653 2.8653 2.9361 2.9361 3.5557 3.5557 3.6147 3.6163 3.6163 3.6192 4.3192 4.3192 4.3241 4.3394 4.3687 4.3688 4.6692 4.6692 4.6822 4.6956 4.7393 4.7393 5.7113 5.7113 5.8946 5.9026 5.9026 5.9061 6.4002 6.4002 6.4011 6.4048 6.9399 6.9399 7.3297 7.3323 7.3323 7.3448 7.5383 7.5599 7.5599 7.5800 7.5929 7.5929 7.6159 7.6159 7.6726 7.6920 7.6920 7.6959 8.1108 8.1178 8.1275 8.1275 8.3294 8.3397 8.3397 8.3421 8.4057 8.4057 9.2318 9.2318 9.3006 9.3045 9.3045 9.3295 9.5044 9.5176 9.5181 9.5181 9.5528 9.5528 9.8496 9.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3336 0.1900 0.1900 0.1643 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 5397 PWs) bands (ev): -11.7770 -11.7770 -10.9534 -10.9534 -10.9143 -10.9143 -10.9030 -10.9030 -10.8347 -10.8347 -10.7000 -10.7000 -10.6360 -10.6360 -10.6324 -10.6324 0.4464 0.4464 0.5304 0.5304 0.8927 0.8927 1.3708 1.3708 1.3755 1.3755 1.4457 1.4457 1.8719 1.8719 2.1961 2.1961 2.2023 2.2023 2.6032 2.6032 2.6425 2.6425 2.7355 2.7355 2.8321 2.8321 2.8355 2.8355 2.9821 2.9821 3.5851 3.5851 3.5890 3.5890 3.6142 3.6142 4.2505 4.2505 4.2627 4.2627 4.4238 4.4238 4.4411 4.4411 4.7146 4.7146 4.7379 4.7379 5.6999 5.6999 5.8784 5.8784 5.8863 5.8863 6.3195 6.3195 6.5203 6.5203 6.9935 6.9935 7.2777 7.2777 7.4493 7.4493 7.5039 7.5039 7.5355 7.5355 7.5651 7.5651 7.6393 7.6393 7.6543 7.6543 7.6855 7.6855 8.0872 8.0872 8.2326 8.2326 8.3220 8.3220 8.3396 8.3396 8.4330 8.4330 8.9719 8.9719 9.4494 9.4494 9.4594 9.4594 9.4783 9.4783 9.5100 9.5100 9.5472 9.5472 9.7567 9.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.4631 0.4631 0.1914 0.1914 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 5430 PWs) bands (ev): -11.6206 -11.6203 -11.0688 -11.0677 -10.9521 -10.9447 -10.9149 -10.9134 -10.8354 -10.8321 -10.7533 -10.7520 -10.6316 -10.6311 -10.6207 -10.6177 0.4190 0.4202 0.5324 0.5326 0.9765 0.9798 1.3621 1.3661 1.4085 1.4096 1.6639 1.6675 2.0376 2.0439 2.3618 2.3678 2.3727 2.3728 2.6036 2.6051 2.7821 2.7844 2.7977 2.7985 2.8677 2.8694 2.9428 2.9461 3.0723 3.0737 3.4785 3.4796 3.5348 3.5367 3.6138 3.6164 3.6592 3.6607 3.7730 3.7773 4.2415 4.2515 4.4351 4.4374 4.5787 4.5858 4.7781 4.7791 5.5230 5.5242 5.7976 5.7996 5.8455 5.8482 6.4570 6.4575 6.6607 6.6624 7.0956 7.1114 7.2200 7.2227 7.2741 7.2802 7.4279 7.4404 7.4770 7.4842 7.6291 7.6443 7.6638 7.6708 7.7479 7.7699 7.7847 7.7965 8.1252 8.1371 8.2751 8.2884 8.3216 8.3395 8.4412 8.4507 8.5201 8.5336 8.8729 8.8779 9.2727 9.2755 9.2955 9.3163 9.3682 9.3735 9.3981 9.4018 9.4724 9.4771 9.7363 9.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9645 0.9107 0.4707 0.1929 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 5410 PWs) bands (ev): -11.5199 -11.5191 -11.1642 -11.1627 -10.9837 -10.9756 -10.9121 -10.9111 -10.8238 -10.8203 -10.7665 -10.7652 -10.6344 -10.6341 -10.6081 -10.6036 0.4460 0.4482 0.5021 0.5024 0.9950 0.9997 1.3313 1.3332 1.4011 1.4019 1.8409 1.8460 2.2815 2.2851 2.3621 2.3645 2.4084 2.4092 2.5699 2.5749 2.7732 2.7746 2.8700 2.8704 2.9883 2.9889 2.9986 3.0031 3.1333 3.1412 3.2109 3.2159 3.3692 3.3695 3.4803 3.4828 3.6270 3.6361 3.8704 3.8753 3.9899 3.9927 4.4170 4.4207 4.5076 4.5124 4.8170 4.8202 5.4636 5.4660 5.7280 5.7311 5.8437 5.8448 6.6098 6.6101 6.6365 6.6377 7.0842 7.1175 7.1705 7.1925 7.2282 7.2316 7.4201 7.4393 7.4578 7.4620 7.6401 7.6705 7.6826 7.6985 7.8012 7.8294 7.8389 7.8580 8.1272 8.1646 8.2775 8.2776 8.3793 8.3930 8.4708 8.4845 8.6003 8.6076 8.9622 8.9739 9.0706 9.0817 9.1933 9.1963 9.3258 9.3453 9.3538 9.3663 9.4203 9.4287 9.7293 9.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9577 0.9574 0.0127 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 5422 PWs) bands (ev): -11.6839 -11.6836 -11.0229 -11.0192 -10.9630 -10.9532 -10.9039 -10.9029 -10.8282 -10.8244 -10.7269 -10.7245 -10.6399 -10.6395 -10.6178 -10.6139 0.4792 0.4794 0.4886 0.4905 0.9480 0.9523 1.3596 1.3622 1.3831 1.3837 1.6150 1.6177 2.0213 2.0283 2.1603 2.1631 2.2953 2.2971 2.6058 2.6058 2.7530 2.7564 2.8134 2.8222 2.8658 2.8690 2.9098 2.9105 2.9989 2.9991 3.4734 3.4738 3.5317 3.5353 3.6574 3.6580 3.7053 3.7072 4.2362 4.2364 4.2434 4.2578 4.4577 4.4622 4.5792 4.5912 4.7851 4.7884 5.5730 5.5743 5.7912 5.7980 5.8715 5.8776 6.4975 6.4985 6.5739 6.5770 7.0316 7.0555 7.2028 7.2211 7.3327 7.3366 7.3966 7.4450 7.4551 7.4835 7.6213 7.6600 7.6672 7.6809 7.7471 7.7591 7.7773 7.7828 8.1730 8.1740 8.1855 8.2097 8.3522 8.3573 8.4020 8.4120 8.5457 8.5656 8.9761 8.9866 9.0853 9.0956 9.3866 9.3889 9.4241 9.4429 9.4732 9.4743 9.4874 9.4904 9.7136 9.7261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.0855 0.0603 0.0024 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 5429 PWs) bands (ev): -11.6148 -11.6148 -11.1433 -11.1433 -10.9139 -10.9139 -10.8997 -10.8997 -10.8396 -10.8396 -10.6972 -10.6972 -10.6396 -10.6396 -10.6364 -10.6364 0.4883 0.4883 0.4903 0.4904 0.9427 0.9427 1.3864 1.3871 1.3898 1.3898 1.6825 1.6825 2.1803 2.1803 2.2655 2.2655 2.2662 2.2694 2.5522 2.5522 2.7694 2.7728 2.7772 2.7772 2.9370 2.9370 2.9392 2.9416 3.1472 3.1472 3.4671 3.4671 3.5168 3.5192 3.5192 3.5196 3.6845 3.6845 3.8709 3.8709 3.8779 3.8852 4.6419 4.6419 4.6595 4.6640 4.8818 4.8818 5.4312 5.4312 5.8604 5.8666 5.8666 5.8673 6.5955 6.5955 6.5988 6.6026 7.0410 7.0410 7.1589 7.1589 7.1611 7.1706 7.5421 7.5549 7.5549 7.5565 7.5827 7.5827 7.6307 7.6307 7.7909 7.7988 7.8079 7.8079 8.1965 8.2110 8.2239 8.2239 8.4231 8.4428 8.4440 8.4440 8.5880 8.5880 8.9470 8.9470 9.0914 9.0914 9.1007 9.1192 9.3890 9.3993 9.4007 9.4007 9.4676 9.4676 9.9076 9.9160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.9991 0.9991 0.0005 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 5430 PWs) bands (ev): -11.6206 -11.6203 -11.0688 -11.0677 -10.9521 -10.9447 -10.9149 -10.9134 -10.8354 -10.8321 -10.7534 -10.7520 -10.6316 -10.6311 -10.6207 -10.6177 0.4190 0.4202 0.5324 0.5326 0.9765 0.9798 1.3621 1.3661 1.4085 1.4096 1.6639 1.6675 2.0376 2.0439 2.3618 2.3678 2.3726 2.3728 2.6036 2.6051 2.7821 2.7844 2.7977 2.7985 2.8677 2.8694 2.9428 2.9461 3.0723 3.0737 3.4785 3.4796 3.5348 3.5367 3.6138 3.6164 3.6592 3.6607 3.7730 3.7773 4.2415 4.2515 4.4351 4.4374 4.5787 4.5858 4.7781 4.7791 5.5230 5.5242 5.7976 5.7996 5.8455 5.8482 6.4570 6.4575 6.6607 6.6624 7.0956 7.1114 7.2200 7.2227 7.2741 7.2802 7.4279 7.4404 7.4770 7.4842 7.6291 7.6443 7.6638 7.6708 7.7479 7.7699 7.7847 7.7965 8.1252 8.1371 8.2751 8.2884 8.3216 8.3394 8.4412 8.4507 8.5201 8.5336 8.8729 8.8779 9.2727 9.2755 9.2955 9.3163 9.3682 9.3735 9.3981 9.4018 9.4724 9.4771 9.7363 9.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9645 0.9107 0.4707 0.1929 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 5442 PWs) bands (ev): -11.5232 -11.5232 -11.1169 -11.1169 -10.9321 -10.9321 -10.9189 -10.9189 -10.8619 -10.8619 -10.8084 -10.8084 -10.6254 -10.6254 -10.6212 -10.6212 0.3494 0.3494 0.5741 0.5741 0.9816 0.9816 1.4336 1.4336 1.4383 1.4383 1.6184 1.6184 2.2351 2.2351 2.5693 2.5693 2.5759 2.5759 2.6776 2.6776 2.7841 2.7841 2.7860 2.7860 2.8885 2.8885 2.9582 2.9582 3.1623 3.1623 3.4346 3.4346 3.4675 3.4675 3.5421 3.5421 3.5534 3.5534 3.7439 3.7439 3.9866 3.9866 3.9959 3.9959 4.7369 4.7369 4.7564 4.7564 5.4794 5.4794 5.8200 5.8200 5.8311 5.8311 6.3681 6.3681 6.7259 6.7259 7.2137 7.2137 7.2772 7.2772 7.3098 7.3098 7.4454 7.4454 7.4609 7.4609 7.6009 7.6009 7.6239 7.6239 7.7558 7.7558 7.7708 7.7708 7.9621 7.9621 8.3350 8.3350 8.3738 8.3738 8.3877 8.3877 8.5111 8.5111 8.9519 8.9519 9.2384 9.2384 9.2535 9.2536 9.3711 9.3711 9.4478 9.4478 9.5614 9.5614 9.5684 9.5684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2497 0.2497 0.0187 0.0187 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 5430 PWs) bands (ev): -11.4387 -11.4377 -11.1662 -11.1633 -11.0190 -11.0100 -10.9237 -10.9227 -10.8318 -10.8315 -10.8128 -10.8096 -10.6255 -10.6252 -10.6094 -10.6058 0.3667 0.3679 0.5543 0.5546 0.9981 1.0003 1.3436 1.3454 1.4271 1.4282 1.8261 1.8333 2.4409 2.4423 2.5650 2.5659 2.6465 2.6478 2.6828 2.6848 2.7089 2.7206 2.7284 2.7297 2.9515 2.9613 3.0675 3.0676 3.1103 3.1111 3.2429 3.2442 3.2615 3.2631 3.5455 3.5469 3.6212 3.6229 3.6901 3.6983 3.9192 3.9293 4.1362 4.1416 4.5387 4.5441 4.7676 4.7699 5.5010 5.5019 5.6862 5.6875 5.8224 5.8227 6.4672 6.4678 6.7066 6.7092 7.1940 7.2279 7.2598 7.2599 7.3274 7.3333 7.3591 7.3773 7.4305 7.4330 7.6191 7.6416 7.6702 7.6814 7.7884 7.8129 7.8353 7.8482 7.9232 7.9567 8.3615 8.3672 8.3733 8.3744 8.4466 8.4520 8.5180 8.5370 9.1155 9.1508 9.1624 9.1719 9.2032 9.2299 9.2488 9.2684 9.3435 9.3512 9.4456 9.4544 9.5560 9.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0451 0.0301 0.0195 0.0179 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 5410 PWs) bands (ev): -11.5199 -11.5191 -11.1642 -11.1627 -10.9837 -10.9756 -10.9121 -10.9111 -10.8238 -10.8203 -10.7666 -10.7652 -10.6344 -10.6341 -10.6081 -10.6035 0.4460 0.4482 0.5021 0.5024 0.9950 0.9997 1.3313 1.3332 1.4011 1.4019 1.8409 1.8460 2.2815 2.2851 2.3621 2.3645 2.4084 2.4092 2.5699 2.5749 2.7732 2.7747 2.8701 2.8705 2.9883 2.9889 2.9986 3.0031 3.1332 3.1412 3.2109 3.2159 3.3692 3.3695 3.4803 3.4828 3.6270 3.6361 3.8704 3.8753 3.9899 3.9927 4.4170 4.4207 4.5076 4.5124 4.8170 4.8202 5.4636 5.4660 5.7280 5.7311 5.8437 5.8448 6.6098 6.6101 6.6365 6.6377 7.0842 7.1175 7.1705 7.1925 7.2282 7.2316 7.4201 7.4393 7.4578 7.4620 7.6401 7.6705 7.6826 7.6985 7.8012 7.8294 7.8389 7.8580 8.1272 8.1646 8.2775 8.2776 8.3793 8.3930 8.4708 8.4845 8.6003 8.6076 8.9622 8.9739 9.0706 9.0817 9.1933 9.1963 9.3258 9.3453 9.3538 9.3663 9.4203 9.4287 9.7293 9.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9577 0.9574 0.0127 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 5430 PWs) bands (ev): -11.6206 -11.6203 -11.0688 -11.0677 -10.9521 -10.9447 -10.9149 -10.9134 -10.8354 -10.8321 -10.7533 -10.7520 -10.6316 -10.6310 -10.6207 -10.6177 0.4190 0.4202 0.5324 0.5326 0.9765 0.9798 1.3621 1.3661 1.4085 1.4096 1.6639 1.6674 2.0376 2.0439 2.3618 2.3678 2.3726 2.3728 2.6036 2.6051 2.7821 2.7844 2.7977 2.7985 2.8677 2.8694 2.9428 2.9461 3.0723 3.0737 3.4785 3.4796 3.5348 3.5367 3.6138 3.6164 3.6592 3.6607 3.7730 3.7773 4.2415 4.2515 4.4351 4.4374 4.5787 4.5858 4.7781 4.7791 5.5230 5.5242 5.7976 5.7996 5.8456 5.8482 6.4570 6.4575 6.6607 6.6624 7.0956 7.1114 7.2200 7.2227 7.2741 7.2802 7.4279 7.4404 7.4770 7.4842 7.6291 7.6443 7.6638 7.6708 7.7479 7.7699 7.7847 7.7965 8.1252 8.1371 8.2751 8.2884 8.3216 8.3395 8.4412 8.4507 8.5201 8.5336 8.8729 8.8779 9.2727 9.2755 9.2955 9.3163 9.3682 9.3735 9.3981 9.4018 9.4724 9.4771 9.7363 9.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9645 0.9107 0.4707 0.1929 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5422 PWs) bands (ev): -11.6839 -11.6836 -11.0229 -11.0192 -10.9630 -10.9532 -10.9039 -10.9029 -10.8282 -10.8244 -10.7269 -10.7245 -10.6399 -10.6395 -10.6178 -10.6139 0.4792 0.4794 0.4886 0.4905 0.9480 0.9523 1.3596 1.3622 1.3831 1.3837 1.6150 1.6177 2.0213 2.0283 2.1603 2.1630 2.2953 2.2971 2.6058 2.6058 2.7530 2.7564 2.8135 2.8222 2.8658 2.8690 2.9098 2.9105 2.9989 2.9991 3.4734 3.4738 3.5317 3.5353 3.6574 3.6580 3.7053 3.7072 4.2362 4.2364 4.2434 4.2578 4.4577 4.4622 4.5792 4.5912 4.7851 4.7884 5.5730 5.5743 5.7912 5.7980 5.8715 5.8776 6.4975 6.4985 6.5739 6.5770 7.0316 7.0555 7.2028 7.2211 7.3327 7.3366 7.3966 7.4450 7.4551 7.4835 7.6213 7.6600 7.6672 7.6809 7.7471 7.7591 7.7773 7.7828 8.1730 8.1739 8.1855 8.2097 8.3522 8.3573 8.4020 8.4120 8.5457 8.5656 8.9761 8.9866 9.0853 9.0956 9.3866 9.3889 9.4241 9.4429 9.4732 9.4743 9.4874 9.4904 9.7136 9.7261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.0855 0.0603 0.0024 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 5436 PWs) bands (ev): -11.4796 -11.4787 -11.1290 -11.1249 -11.0170 -11.0047 -10.9548 -10.9535 -10.8186 -10.8146 -10.7931 -10.7908 -10.6310 -10.6267 -10.6045 -10.6007 0.3992 0.4010 0.5293 0.5297 1.0152 1.0191 1.2876 1.2929 1.4462 1.4507 1.8624 1.8676 2.2886 2.2957 2.4767 2.4811 2.5960 2.5997 2.6067 2.6095 2.7327 2.7340 2.8299 2.8362 2.9568 2.9608 3.0616 3.0632 3.0921 3.0957 3.1708 3.1747 3.3455 3.3513 3.5272 3.5305 3.5790 3.5868 3.8400 3.8539 3.9627 3.9682 4.3339 4.3430 4.5314 4.5474 4.6488 4.6650 5.5312 5.5347 5.6885 5.6934 5.7729 5.7759 6.5410 6.5435 6.6651 6.6674 7.1421 7.1791 7.2475 7.2617 7.3002 7.3104 7.3573 7.3878 7.4198 7.4497 7.5646 7.5960 7.7327 7.7339 7.8052 7.8369 7.8499 7.8799 8.0238 8.0479 8.2572 8.2778 8.4194 8.4285 8.4760 8.4813 8.5328 8.5402 9.0301 9.0445 9.1449 9.1615 9.2420 9.2483 9.2814 9.2973 9.3822 9.3876 9.4373 9.4594 9.5408 9.5569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9569 0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 5410 PWs) bands (ev): -11.5199 -11.5191 -11.1642 -11.1627 -10.9837 -10.9756 -10.9121 -10.9111 -10.8238 -10.8203 -10.7666 -10.7652 -10.6344 -10.6341 -10.6081 -10.6036 0.4460 0.4482 0.5021 0.5024 0.9950 0.9997 1.3313 1.3332 1.4011 1.4019 1.8409 1.8460 2.2815 2.2851 2.3621 2.3645 2.4084 2.4091 2.5699 2.5749 2.7732 2.7747 2.8700 2.8704 2.9883 2.9889 2.9986 3.0031 3.1333 3.1412 3.2109 3.2159 3.3692 3.3695 3.4803 3.4828 3.6270 3.6361 3.8704 3.8753 3.9899 3.9927 4.4170 4.4207 4.5076 4.5124 4.8170 4.8202 5.4636 5.4660 5.7280 5.7311 5.8437 5.8448 6.6098 6.6101 6.6365 6.6377 7.0842 7.1175 7.1705 7.1925 7.2282 7.2316 7.4201 7.4393 7.4578 7.4620 7.6401 7.6705 7.6826 7.6985 7.8012 7.8294 7.8389 7.8580 8.1272 8.1646 8.2775 8.2776 8.3793 8.3930 8.4708 8.4845 8.6003 8.6076 8.9622 8.9739 9.0706 9.0817 9.1933 9.1963 9.3258 9.3453 9.3538 9.3663 9.4203 9.4287 9.7293 9.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9577 0.9574 0.0127 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 5436 PWs) bands (ev): -11.4796 -11.4787 -11.1290 -11.1249 -11.0170 -11.0047 -10.9548 -10.9535 -10.8186 -10.8146 -10.7931 -10.7908 -10.6310 -10.6267 -10.6045 -10.6007 0.3992 0.4010 0.5293 0.5297 1.0152 1.0191 1.2876 1.2929 1.4462 1.4507 1.8624 1.8676 2.2886 2.2957 2.4766 2.4811 2.5960 2.5997 2.6067 2.6095 2.7327 2.7341 2.8299 2.8363 2.9568 2.9608 3.0616 3.0632 3.0921 3.0957 3.1708 3.1747 3.3455 3.3513 3.5272 3.5305 3.5790 3.5868 3.8400 3.8539 3.9627 3.9682 4.3339 4.3430 4.5314 4.5474 4.6488 4.6650 5.5312 5.5347 5.6885 5.6934 5.7729 5.7759 6.5410 6.5435 6.6651 6.6674 7.1421 7.1791 7.2475 7.2617 7.3002 7.3104 7.3573 7.3878 7.4198 7.4497 7.5647 7.5960 7.7327 7.7339 7.8052 7.8369 7.8499 7.8799 8.0238 8.0479 8.2572 8.2778 8.4194 8.4285 8.4760 8.4813 8.5328 8.5402 9.0301 9.0445 9.1449 9.1615 9.2420 9.2483 9.2814 9.2973 9.3822 9.3876 9.4373 9.4594 9.5408 9.5570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9569 0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 5430 PWs) bands (ev): -11.4387 -11.4377 -11.1662 -11.1633 -11.0190 -11.0100 -10.9237 -10.9227 -10.8318 -10.8315 -10.8128 -10.8096 -10.6255 -10.6252 -10.6094 -10.6058 0.3667 0.3679 0.5543 0.5546 0.9981 1.0003 1.3436 1.3454 1.4271 1.4282 1.8261 1.8333 2.4409 2.4423 2.5650 2.5658 2.6465 2.6478 2.6828 2.6848 2.7089 2.7206 2.7284 2.7297 2.9515 2.9613 3.0675 3.0676 3.1103 3.1111 3.2429 3.2442 3.2615 3.2631 3.5455 3.5469 3.6212 3.6229 3.6901 3.6983 3.9192 3.9292 4.1363 4.1417 4.5387 4.5441 4.7676 4.7699 5.5010 5.5019 5.6862 5.6875 5.8224 5.8227 6.4672 6.4678 6.7066 6.7092 7.1940 7.2279 7.2598 7.2599 7.3274 7.3333 7.3591 7.3773 7.4305 7.4330 7.6191 7.6416 7.6702 7.6814 7.7884 7.8129 7.8353 7.8482 7.9232 7.9567 8.3615 8.3672 8.3733 8.3744 8.4466 8.4520 8.5180 8.5370 9.1155 9.1508 9.1624 9.1719 9.2032 9.2299 9.2488 9.2684 9.3435 9.3512 9.4456 9.4544 9.5560 9.5596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0451 0.0301 0.0195 0.0179 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3200 ev ! total energy = -625.66579126 Ry Harris-Foulkes estimate = -625.66579126 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.07392871 Ry hartree contribution = 170.50785481 Ry xc contribution = -244.47600999 Ry ewald contribution = -387.62281691 Ry smearing contrib. (-TS) = -0.00089046 Ry convergence has been achieved in 33 iterations Writing output data file Fe3O4.save init_run : 9.42s CPU 4.91s WALL ( 1 calls) electrons : 491.95s CPU 282.49s WALL ( 1 calls) Called by init_run: wfcinit : 8.28s CPU 4.27s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 395.90s CPU 231.64s WALL ( 33 calls) sum_band : 82.81s CPU 43.54s WALL ( 33 calls) v_of_rho : 0.47s CPU 0.24s WALL ( 34 calls) v_h : 0.04s CPU 0.01s WALL ( 34 calls) v_xc : 0.43s CPU 0.22s WALL ( 34 calls) newd : 12.32s CPU 6.81s WALL ( 34 calls) mix_rho : 0.34s CPU 0.18s WALL ( 33 calls) Called by c_bands: init_us_2 : 1.27s CPU 0.63s WALL ( 1273 calls) cegterg : 381.07s CPU 224.01s WALL ( 627 calls) Called by sum_band: sum_band:bec : 16.94s CPU 8.61s WALL ( 627 calls) addusdens : 3.22s CPU 2.05s WALL ( 33 calls) Called by *egterg: h_psi : 248.48s CPU 135.76s WALL ( 2274 calls) s_psi : 28.14s CPU 15.39s WALL ( 2274 calls) g_psi : 0.25s CPU 0.19s WALL ( 1628 calls) cdiaghg : 72.14s CPU 52.48s WALL ( 2255 calls) cegterg:over : 12.15s CPU 7.85s WALL ( 1628 calls) cegterg:upda : 9.68s CPU 5.85s WALL ( 1628 calls) cegterg:last : 3.91s CPU 2.82s WALL ( 645 calls) cdiaghg:chol : 4.32s CPU 3.12s WALL ( 2255 calls) cdiaghg:inve : 2.99s CPU 2.32s WALL ( 2255 calls) cdiaghg:para : 5.13s CPU 3.93s WALL ( 4510 calls) Called by h_psi: h_psi:vloc : 187.60s CPU 102.51s WALL ( 2274 calls) h_psi:vnl : 60.16s CPU 32.84s WALL ( 2274 calls) add_vuspsi : 35.02s CPU 18.95s WALL ( 2274 calls) General routines calbec : 36.84s CPU 19.90s WALL ( 2901 calls) fft : 1.26s CPU 0.67s WALL ( 1038 calls) ffts : 0.18s CPU 0.09s WALL ( 268 calls) fftw : 216.48s CPU 117.48s WALL ( 826776 calls) interpolate : 0.41s CPU 0.21s WALL ( 268 calls) Parallel routines fft_scatter : 94.69s CPU 51.81s WALL ( 828082 calls) PWSCF : 8m25.24s CPU 4m52.62s WALL This run was terminated on: 23: 7:12 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=